MMsINC Database Search


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MMsINC code: MMs02378325

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S1CCNC1(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C13H14N2O2S/c16-12(17)13(15-5-6-18-13)7-9-8-14-11-4-2-1-3-10(9)11/h1-4,8,14-15H,5-7H2,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5325 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.66927	SlogP: 1.82767	Reactive groups: 0

Topological Properties
Globularity: 0.105458	Sterimol/B1: 2.62526	Sterimol/B2: 3.22363	Sterimol/B3: 3.63148
Sterimol/B4: 6.05514	Sterimol/L: 13.1583

Surface and Volume Properties
Accessible surface: 442.55	Positive charged surface: 287.299	Negative charged surface: 152.454	Volume: 240
Hydrophobic surface: 296.381	Hydrophilic surface: 146.169

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02378326
NCID-ZINC02028246